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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
Presentation Title First-principles Calculation of Self-diffusion of Oxygen in Zirconia
Author(s) Ying Chen, Hubin Luo, Tetsuo Mohri
On-Site Speaker (Planned) Ying Chen
Abstract Scope A first-principles calculation of the self-diffusivity of oxygen in ZrO2 has been attempted based on the atomistic theory of diffusion, combining the electronic structures, phonon vibration spectrum and transition state theory (TST). A local harmonic approximation (LHA) that captures the most important vibrations adjacent to the migration atom is proposed in present work to deal with the dynamic instability of tetragonal ZrO2 which is stable at above 1478K, the absolute values of correlation factors, atom jump frequencies along a-axis and c-axis directions for the tetragonal lattice have been evaluated respectively. Together with the calculated vacancy concentration, the oxygen self-diffusion coefficients along a-axis and c-axis as the functions of temperature and oxygen partial pressure are obtained for t-ZrO2, which shows that the calculated values with a partial oxygen pressure of 10--15 atm compares well with the available experimental measurements in ZrO2.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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